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NCID-ZINC01592351

 MMsINC code: MMs02246920
Type: Neutral
Formula: C9H15N3O2
SMILES:   O(CC)c1nc(OCC)nc(C)c1N
InChI:   InChI=1/C9H15N3O2/c1-4-13-8-7(10)6(3)11-9(12-8)14-5-2/h4-5,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.238 g/mol  logS: -1.99019  SlogP: 1.16462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401446  Sterimol/B1: 2.2231  Sterimol/B2: 2.37573  Sterimol/B3: 2.51231
  Sterimol/B4: 9.48221  Sterimol/L: 11.811 
 
 Surface and Volume Properties
  Accessible surface: 431.289  Positive charged surface: 325.466  Negative charged surface: 105.823  Volume: 195.75
  Hydrophobic surface: 283.982  Hydrophilic surface: 147.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.